ACCESSION: MSBNK-BAFG-CSL231109364
RECORD_TITLE: Tributyl(1,3-dioxolan-2-ylmethyl)phosphonium; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Tributyl(1,3-dioxolan-2-ylmethyl)phosphonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₆H₃₄O₂P⁺
CH$EXACT_MASS: 289.2291
CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1
CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1
CH$LINK: CAS 115754-62-6
CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.761 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 289.2291
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-02di-9330000000-68ff2fc05ef0581fdc70
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.9945 35.6 65
  59.0093 35.5 64
  61.0254 116.8 213
  62.0328 85.3 155
  73.0313 56.4 103
  75.039 119.5 218
  76.047 511 933
  89.0522 37.1 67
  90.0606 263.4 481
  103.067 37 67
  105.0826 55 100
  131.0982 94.6 172
  145.1138 75.3 137
  161.1455 165.9 303
  173.1447 55.2 100
  217.2076 546.7 999
//